[
  {
    "molid": "mol2850",
    "smiles": "COc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1",
        "std_free_energy": -5.220729827880859,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(/C=C/C(=O)N2CC[NH+](c3ccccn3)CC2)cc1",
        "std_free_energy": -3.2704367637634277,
        "relative_population": 0.30208206178668273
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(/C=C/C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1",
        "std_free_energy": -4.107839584350586,
        "relative_population": 0.6979179382133173
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]